EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E3A9WP7V4R
EPA CompTox	DTXSID90202874

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E3A9WP7V4R

EPA CompTox

DTXSID90202874


InChI Key	GWFCYDIAPRIMLA-UHFFFAOYSA-N
Smiles	CC1(C)c2ccccc2C(=O)c2c1cccc2
InChI	InChI=1S/C16H14O/c1-16(2)13-9-5-3-7-11(13)15(17)12-8-4-6-10-14(12)16/h3-10H,1-2H3

InChI Key

GWFCYDIAPRIMLA-UHFFFAOYSA-N

Smiles

CC1(C)c2ccccc2C(=O)c2c1cccc2

InChI

InChI=1S/C16H14O/c1-16(2)13-9-5-3-7-11(13)15(17)12-8-4-6-10-14(12)16/h3-10H,1-2H3

Property Name	Value
Molecular Formula	C16H14O1
Molecular Weight	222.1
AlogP	3.56
Hydrogen Bond Acceptor	1.0
Polar Surface Area	17.07
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C16H14O1

Molecular Weight

222.1

AlogP

3.56

Hydrogen Bond Acceptor

1.0

Polar Surface Area

17.07

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	5447-86-9
NORMAN SUSDAT
FDA SRS	E3A9WP7V4R
PubChem	79529
ChemSpider	71839.0

Resources

Reference

CAS NUMBER

5447-86-9

NORMAN SUSDAT

FDA SRS

E3A9WP7V4R

PubChem

79529

ChemSpider

71839.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

10,10-DIMETHYLANTHRACEN-9(10H)-ONE

Structure

Physicochemical Descriptors

Cross References